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N-[4-(Dimethylamino)Phenyl]Thiourea
CAS: 22283-43-8 | C9H13N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22283-43-8
Molecular Formula:
C9H13N3S
Molecular Mass:
195.29 g/mol
Names and Synonyms:
N-[4-(Dimethylamino)Phenyl]Thiourea
Thiourea, N-[4-(dimethylamino)phenyl]-
Urea, 1-[p-(dimethylamino)phenyl]-2-thio-
Thiourea, [4-(dimethylamino)phenyl]-
N-[4-(Dimethylamino)phenyl]thiourea
[4-(Dimethylamino)phenyl]thiourea
1-[4-(Dimethylamino)phenyl]-2-thiourea
Identifiers:
SMILES:
CN(C)c1ccc(NC(=N)S)cc1
InChI:
InChI=1S/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13)
Key Properties
Melting Point
180-181 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.29 g/mol | CAS Common Chemistry |
| 195.291 g/mol | RDKit | |
| 195.083018416 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IETJMRDFWVXWMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-[4-(Dimethylamino)phenyl]thiourea | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.120000000000005 Ų | RDKit |
| LogP | 2.02907 | RDKit |
| Molar Refractivity | 61.10440000000002 | RDKit |
